[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate

C21H28N2O10 — CID 18681702

IUPAC[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate
SMILESCOC(=O)C(COC(=O)CC(C)OC(=O)C(C)C)NC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C21H28N2O10/c1-11(2)20(27)32-12(3)9-16(25)31-10-14(21(28)30-6)23-19(26)17-18(33-13(4)24)15(29-5)7-8-22-17/h7-8,11-12,14H,9-10H2,1-6H3,(H,23,26)
InChIKeyFEGFNVHFGQAMMX-UHFFFAOYSA-N
MW468.46 g/mol
LogP0.81
Rot. Bonds11

About [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate

[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate (PubChem CID 18681702) has the molecular formula C21H28N2O10 and a molecular weight of 468.46 g/mol. Its IUPAC name is [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate.

Molecular Properties

Compound Name[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate
PubChem CID18681702
Molecular FormulaC21H28N2O10
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate
SMILESCOC(=O)C(COC(=O)CC(C)OC(=O)C(C)C)NC(=O)c1nccc(OC)c1OC(C)=O
InChIInChI=1S/C21H28N2O10/c1-11(2)20(27)32-12(3)9-16(25)31-10-14(21(28)30-6)23-19(26)17-18(33-13(4)24)15(29-5)7-8-22-17/h7-8,11-12,14H,9-10H2,1-6H3,(H,23,26)
InChIKeyFEGFNVHFGQAMMX-UHFFFAOYSA-N
XLogP0.81
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate with MolForge

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Related Compounds

[(2S)-1-propoxypropan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147944029
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
[(1S,2S)-1-(2-methylpropoxy)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462257
(2-acetyl-4-methoxy-3-pyridinyl) acetate
CID 58914368
[4-methoxy-2-[[(2S)-1-(3-methylbutan-2-ylamino)-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 162758923
[(2S)-2-butoxy-4-methylpentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 137444952
[(2S,3R)-3-(cyclopropylmethoxy)-5-methylhexan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121466745
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590965
[(3R,4S)-2-methyl-4-phenoxypentan-3-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121462451
3-(4-methoxy-2-methylphenyl)butan-2-yl 2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 170314303
[(2S)-1-phenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-methoxypropanoyloxy)pyridine-2-carbonyl]amino]propanoate
CID 145115332

Frequently Asked Questions

What is the IUPAC name of [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate?
The IUPAC name of [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate (CID 18681702) is [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate.
What is the SMILES notation for [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate?
The canonical SMILES for [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate is COC(=O)C(COC(=O)CC(C)OC(=O)C(C)C)NC(=O)c1nccc(OC)c1OC(C)=O.
What is the InChIKey of [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate?
The InChIKey is FEGFNVHFGQAMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O10/c1-11(2)20(27)32-12(3)9-16(25)31-10-14(21(28)30-6)23-19(26)17-18(33-13(4)24)15(29-5)7-8-22-17/h7-8,11-12,14H,9-10H2,1-6H3,(H,23,26).
What are the key properties of [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate?
[2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate has a molecular weight of 468.46 g/mol, XLogP of 0.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-3-methoxy-3-oxopropyl] 3-(2-methylpropanoyloxy)butanoate is sourced from PubChem (CID 18681702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).